4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)amino]-1-[(4R)-2,2-dimethyloxan-4-yl]-6-oxopyridine-3-carboxamide

C28H35F3N4O3 — CID 169321720

IUPAC4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)amino]-1-[(4R)-2,2-dimethyloxan-4-yl]-6-oxopyridine-3-carboxamide
SMILESC[C@H](c1cccc(C(F)F)c1F)N(c1cc(=O)n([C@@H]2CCOC(C)(C)C2)cc1C(N)=O)C1C2CN(C)CC21
InChIInChI=1S/C28H35F3N4O3/c1-15(17-6-5-7-18(24(17)29)26(30)31)35(25-19-12-33(4)13-20(19)25)22-10-23(36)34(14-21(22)27(32)37)16-8-9-38-28(2,3)11-16/h5-7,10,14-16,19-20,25-26H,8-9,11-13H2,1-4H3,(H2,32,37)/t15-,16-,19?,20?,25?/m1/s1
InChIKeyAKNYCWGXIFRMFC-AIPUVFMCSA-N
MW532.61 g/mol
LogP4.28
Rot. Bonds7

About 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)amino]-1-[(4R)-2,2-dimethyloxan-4-yl]-6-oxopyridine-3-carboxamide

4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)amino]-1-[(4R)-2,2-dimethyloxan-4-yl]-6-oxopyridine-3-carboxamide (PubChem CID 169321720) has the molecular formula C28H35F3N4O3 and a molecular weight of 532.61 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)amino]-1-[(4R)-2,2-dimethyloxan-4-yl]-6-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)amino]-1-[(4R)-2,2-dimethyloxan-4-yl]-6-oxopyridine-3-carboxamide
PubChem CID169321720
Molecular FormulaC28H35F3N4O3
Molecular Weight532.61 g/mol
Exact Mass532.27
IUPAC Name4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)amino]-1-[(4R)-2,2-dimethyloxan-4-yl]-6-oxopyridine-3-carboxamide
SMILESC[C@H](c1cccc(C(F)F)c1F)N(c1cc(=O)n([C@@H]2CCOC(C)(C)C2)cc1C(N)=O)C1C2CN(C)CC21
InChIInChI=1S/C28H35F3N4O3/c1-15(17-6-5-7-18(24(17)29)26(30)31)35(25-19-12-33(4)13-20(19)25)22-10-23(36)34(14-21(22)27(32)37)16-8-9-38-28(2,3)11-16/h5-7,10,14-16,19-20,25-26H,8-9,11-13H2,1-4H3,(H2,32,37)/t15-,16-,19?,20?,25?/m1/s1
InChIKeyAKNYCWGXIFRMFC-AIPUVFMCSA-N
XLogP4.28
TPSA80.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.61
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)amino]-1-[(4R)-2,2-dimethyloxan-4-yl]-6-oxopyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)amino]-1-[(4R)-2,2-dimethyloxan-4-yl]-6-oxopyridine-3-carboxamide?
The IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)amino]-1-[(4R)-2,2-dimethyloxan-4-yl]-6-oxopyridine-3-carboxamide (CID 169321720) is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)amino]-1-[(4R)-2,2-dimethyloxan-4-yl]-6-oxopyridine-3-carboxamide.
What is the SMILES notation for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)amino]-1-[(4R)-2,2-dimethyloxan-4-yl]-6-oxopyridine-3-carboxamide?
The canonical SMILES for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)amino]-1-[(4R)-2,2-dimethyloxan-4-yl]-6-oxopyridine-3-carboxamide is C[C@H](c1cccc(C(F)F)c1F)N(c1cc(=O)n([C@@H]2CCOC(C)(C)C2)cc1C(N)=O)C1C2CN(C)CC21.
What is the InChIKey of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)amino]-1-[(4R)-2,2-dimethyloxan-4-yl]-6-oxopyridine-3-carboxamide?
The InChIKey is AKNYCWGXIFRMFC-AIPUVFMCSA-N. The full InChI is InChI=1S/C28H35F3N4O3/c1-15(17-6-5-7-18(24(17)29)26(30)31)35(25-19-12-33(4)13-20(19)25)22-10-23(36)34(14-21(22)27(32)37)16-8-9-38-28(2,3)11-16/h5-7,10,14-16,19-20,25-26H,8-9,11-13H2,1-4H3,(H2,32,37)/t15-,16-,19?,20?,25?/m1/s1.
What are the key properties of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)amino]-1-[(4R)-2,2-dimethyloxan-4-yl]-6-oxopyridine-3-carboxamide?
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)amino]-1-[(4R)-2,2-dimethyloxan-4-yl]-6-oxopyridine-3-carboxamide has a molecular weight of 532.61 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)amino]-1-[(4R)-2,2-dimethyloxan-4-yl]-6-oxopyridine-3-carboxamide is sourced from PubChem (CID 169321720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).